Brown Bag Seminars
Physics brown bag seminars highlight exciting new results arising from the physics community at Aalto.
PHYS Brown Bag Seminar: "Machine learning aided computational material search for heterogeneous catalysis".
Join us for science and pizza in the Nanotalo lobby!
When
–
Where
Lobby area
Event language(s)
English
We are pleased to announce our next Physics Brown Bag seminar, taking place on Friday, January 31 at noon in the Nanotalo lobby!
Presenter:
Ondrej Krejci
Research Fellow
Computational Electronic Structure Theory
Department of Applied Physics
Topic:
Machine learning aided computational material search for heterogeneous catalysis
Abstract:
Novel and highly efficient heterogeneous catalysts are urgently needed to combat greenhouse gas emissions by converting CO2 into useful products such as methanol. In this work, I will talk about high throughput screening of material for the CO2 to methanol thermocatalysis: The adsorption energies (AEs) of reactants and intermediates of a given chemical reaction are a good descriptor for a catalyst’s activity and could be used for as proxies for catalyst discovery [1]. However, a single adsorption energy can fail to describe the activity of more complex materials. Therefore, we introduce the AE distribution descriptor, extending the original concept by incorporating data on various facets and binding sites. We describe our whole workflow starting with getting materials from the Materials Project database [2], with double usage of pre-trained machine learned interatomic potentials available from the Open Catalyst Project [3], and an efficient validating procedure to ensure high quality of our results for more than 150 materials. As the AE distribution of an ideal catalyst is not know we employ unsupervised machine learning for clustering of the materials. We identify new promising candidates for experimental trials in the same cluster as already well know catalytic materials [4].
[1] J. K. Nørskov et. al. J. Catal. 209, 275–278 (2002)
[2] A. Jain et al. APL Mater. 1, 011002 (2013);
[3] I L. Chanussot et al. ACS Catal. 11, 6059-6072 (2021); R. Tran et al. ACS Catal. 13, 3066-3084 (2023); .
[4] P. Pisal et al. arXiv 2412.13838 (2024)
Before the seminar, pizza is served at approximately 11.45 am.
All and everyone are welcome to join us for pizza and science!
